Computational Chemist | Crystal Structure Prediction & Solid-State Modelling

What if your next scientific breakthrough wasn't another publication...

...but technology used by pharmaceutical scientists around the world?

We're hiring for a growing deep-tech company developing advanced Crystal Structure Prediction software that's helping global pharmaceutical organisations understand solid-form behaviour before it reaches the laboratory.

Their mission is simple: Make crystal prediction faster, more accurate and more reliable.

That's where you come in.

In this role you'll be...

• Developing next-generation Crystal Structure Prediction algorithms
• Performing periodic DFT simulations on complex solid-state systems
• Modelling organic crystal structures and polymorphs
• Investigating crystal packing, lattice energies and solid-form stability
• Building scientific software used by leading pharmaceutical companies
• Collaborating with world-class computational chemists and software engineers

What we're looking for:

• PhD in Computational Chemistry, Physics, Materials Science or a related discipline
• Strong understanding of crystallography and organic solid-state chemistry
• Hands-on experience with Crystal Structure Prediction (CSP)
• Experience performing periodic DFT calculations
• Python programming skills and experience with Git
• Familiarity with software such as VASP, Quantum ESPRESSO, Gaussian, ORCA, Turbomole, Psi4 or similar

This role is for scientists with expertise in

• Crystal Structure Prediction (CSP)
• Organic solid-state chemistry
• Crystallography
• Periodic electronic structure methods

This is not a role focused on:

• Protein modelling
• Molecular docking
• Computational biology
• Drug-target interaction studies

Location & Package

• South Dublin (4 days onsite)
• Competitive salary
• Pension and private healthcare
• Visa sponsorship available for the right candidate

Why join?

• Work on technology already used by leading pharmaceutical companies
• Solve challenging scientific problems with real-world impact
• Help shape production software, not just research projects
• Collaborate with recognised experts in computational chemistry and crystallography
• See your work directly influence pharmaceutical R&D and drug development

Location & Package

• South Dublin (4 days onsite)
• Competitive salary
• Pension and private healthcare
• Visa sponsorship available for the right candidate

If you're looking for a role where your science moves beyond academia and has a direct impact on how new medicines are developed, we'd love to hear from you!